N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine

C70H64N14O3S4 — CID 129301244

IUPACN-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cccc(C4CCCN4CCN4CCN(c5nc(-c6cccc(OC7CCCN(c8nc(-c9ccccn9)nc9scc(-c%10ccccc%10)c89)C7)n6)nc6scc(-c7ccccc7)c56)CC4)n3)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C70H64N14O3S4/c85-91(86)39-29-48(44-91)72-65-59-50(45-16-4-1-5-17-45)41-88-68(59)79-63(75-65)55-25-12-24-53(73-55)57-27-15-31-82(57)36-33-81-34-37-83(38-35-81)66-60-51(46-18-6-2-7-19-46)42-89-69(60)80-64(77-66)56-26-13-28-58(74-56)87-49-22-14-32-84(40-49)67-61-52(47-20-8-3-9-21-47)43-90-70(61)78-62(76-67)54-23-10-11-30-71-54/h1-13,16-21,23-26,28,30,41-43,48-49,57H,14-15,22,27,29,31-40,44H2,(H,72,75,79)
InChIKeyQTHJGRKFSDIESR-UHFFFAOYSA-N
MW1277.64 g/mol
LogP13.49
Rot. Bonds16

About N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 129301244) has the molecular formula C70H64N14O3S4 and a molecular weight of 1277.64 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID129301244
Molecular FormulaC70H64N14O3S4
Molecular Weight1277.64 g/mol
Exact Mass1276.42
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(-c3cccc(C4CCCN4CCN4CCN(c5nc(-c6cccc(OC7CCCN(c8nc(-c9ccccn9)nc9scc(-c%10ccccc%10)c89)C7)n6)nc6scc(-c7ccccc7)c56)CC4)n3)nc3scc(-c4ccccc4)c23)C1
InChIInChI=1S/C70H64N14O3S4/c85-91(86)39-29-48(44-91)72-65-59-50(45-16-4-1-5-17-45)41-88-68(59)79-63(75-65)55-25-12-24-53(73-55)57-27-15-31-82(57)36-33-81-34-37-83(38-35-81)66-60-51(46-18-6-2-7-19-46)42-89-69(60)80-64(77-66)56-26-13-28-58(74-56)87-49-22-14-32-84(40-49)67-61-52(47-20-8-3-9-21-47)43-90-70(61)78-62(76-67)54-23-10-11-30-71-54/h1-13,16-21,23-26,28,30,41-43,48-49,57H,14-15,22,27,29,31-40,44H2,(H,72,75,79)
InChIKeyQTHJGRKFSDIESR-UHFFFAOYSA-N
XLogP13.49
TPSA184.37 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.64
LogP ≤ 513.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine (CID 129301244) is N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine is O=S1(=O)CCC(Nc2nc(-c3cccc(C4CCCN4CCN4CCN(c5nc(-c6cccc(OC7CCCN(c8nc(-c9ccccn9)nc9scc(-c%10ccccc%10)c89)C7)n6)nc6scc(-c7ccccc7)c56)CC4)n3)nc3scc(-c4ccccc4)c23)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QTHJGRKFSDIESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64N14O3S4/c85-91(86)39-29-48(44-91)72-65-59-50(45-16-4-1-5-17-45)41-88-68(59)79-63(75-65)55-25-12-24-53(73-55)57-27-15-31-82(57)36-33-81-34-37-83(38-35-81)66-60-51(46-18-6-2-7-19-46)42-89-69(60)80-64(77-66)56-26-13-28-58(74-56)87-49-22-14-32-84(40-49)67-61-52(47-20-8-3-9-21-47)43-90-70(61)78-62(76-67)54-23-10-11-30-71-54/h1-13,16-21,23-26,28,30,41-43,48-49,57H,14-15,22,27,29,31-40,44H2,(H,72,75,79).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1277.64 g/mol, XLogP of 13.49, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-phenyl-2-[6-[1-[2-[4-[5-phenyl-2-[6-[1-(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxy-2-pyridinyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]pyrrolidin-2-yl]-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 129301244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).